Details of the Drug

General Information of Drug (ID: DMSE29N)

• Drug Name: Ac-Bth-Thr(PO3H2)-Pip-Nal-Gln-NH2
• Synonyms: CHEMBL380685; Ac-Bth-Thr(PO3H2)-Pip-Nal-Gln-NH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 879.9
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C41H50N7O11PS
  IUPAC Name: [(2R,3S)-3-[[(2S)-2-acetamido-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-[(2R)-2-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-oxobutan-2-yl] dihydrogen phosphate
  Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)[C@H](CC4=CSC5=CC=CC=C54)NC(=O)C)OP(=O)(O)O
  InChI: InChI=1S/C41H50N7O11PS/c1-23(59-60(56,57)58)36(47-39(53)32(44-24(2)49)21-28-22-61-34-13-6-5-11-29(28)34)41(55)48-18-8-7-12-33(48)40(54)46-31(38(52)45-30(37(43)51)16-17-35(42)50)20-25-14-15-26-9-3-4-10-27(26)19-25/h3-6,9-11,13-15,19,22-23,30-33,36H,7-8,12,16-18,20-21H2,1-2H3,(H2,42,50)(H2,43,51)(H,44,49)(H,45,52)(H,46,54)(H,47,53)(H2,56,57,58)/t23-,30+,31+,32+,33-,36+/m1/s1
  InChIKey: WPZGCIDLTHYADD-YIVWXNOFSA-N
• Cross-matching ID:
  PubChem CID: 44409592
  TTD ID: D0Y7PY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rotamase Pin1 (PIN1)	TTJNTSI	PIN1_HUMAN	Inhibitor	[1]

References

• [1] Nanomolar inhibitors of the peptidyl prolyl cis/trans isomerase Pin1 from combinatorial peptide libraries. J Med Chem. 2006 Apr 6;49(7):2147-50.